1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea

C17H19FN2O2S — CID 96537523

IUPAC1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea
SMILESC[S@@](=O)CCNC(=O)N[C@@H](c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H19FN2O2S/c1-23(22)11-10-19-17(21)20-16(13-6-3-2-4-7-13)14-8-5-9-15(18)12-14/h2-9,12,16H,10-11H2,1H3,(H2,19,20,21)/t16-,23+/m0/s1
InChIKeyZQCDXTUPXWQHOK-QMHKHESXSA-N
MW334.42 g/mol
LogP2.59
Rot. Bonds6

About 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea

1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea (PubChem CID 96537523) has the molecular formula C17H19FN2O2S and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea.

Molecular Properties

Compound Name1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea
PubChem CID96537523
Molecular FormulaC17H19FN2O2S
Molecular Weight334.42 g/mol
Exact Mass334.12
IUPAC Name1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea
SMILESC[S@@](=O)CCNC(=O)N[C@@H](c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C17H19FN2O2S/c1-23(22)11-10-19-17(21)20-16(13-6-3-2-4-7-13)14-8-5-9-15(18)12-14/h2-9,12,16H,10-11H2,1H3,(H2,19,20,21)/t16-,23+/m0/s1
InChIKeyZQCDXTUPXWQHOK-QMHKHESXSA-N
XLogP2.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-(1-phenylethyl)urea
CID 108901143
[(3-fluorophenyl)-phenylmethyl]urea
CID 15151796
1-[2-(3-fluorophenyl)ethyl]-3-[(R)-phenyl(pyridin-2-yl)methyl]urea
CID 36962476
3-(benzhydrylcarbamoylamino)propanoic acid
CID 108867375
(2R)-2-[[(R)-(3-fluorophenyl)-phenylmethyl]carbamoylamino]-N,N-dimethylpropanamide
CID 97050764
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
CID 42954379
1-benzhydryl-3-(2-methoxyethyl)urea
CID 108867401
1-benzhydryl-3-[2-(4-methylphenyl)ethyl]urea
CID 108867607
1-benzhydryl-3-[2-(2-fluorophenyl)ethyl]urea
CID 41304292
1-benzhydryl-3-octadecylurea
CID 142646590
2-(2-methylsulfinylethylcarbamoylamino)-4-phenylbutanoic acid
CID 114920604
5-[1-(3-fluorophenyl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 104686420

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea?
The IUPAC name of 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea (CID 96537523) is 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea.
What is the SMILES notation for 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea?
The canonical SMILES for 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea is C[S@@](=O)CCNC(=O)N[C@@H](c1ccccc1)c1cccc(F)c1.
What is the InChIKey of 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea?
The InChIKey is ZQCDXTUPXWQHOK-QMHKHESXSA-N. The full InChI is InChI=1S/C17H19FN2O2S/c1-23(22)11-10-19-17(21)20-16(13-6-3-2-4-7-13)14-8-5-9-15(18)12-14/h2-9,12,16H,10-11H2,1H3,(H2,19,20,21)/t16-,23+/m0/s1.
What are the key properties of 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea?
1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea has a molecular weight of 334.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-fluorophenyl)-phenylmethyl]-3-[2-[(R)-methylsulfinyl]ethyl]urea is sourced from PubChem (CID 96537523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).